Pressure-induced structural transition of OsN2 and effect of metallic bonding on its hardness

doi:10.1209/0295-5075/95/66005

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	Pressure-induced structural transition of OsN2 and effect of metallic bonding on its hardness
	Wang, Zhen-Hua 1; Kuang, Xiao-Yu 1,2; Zhong, Ming-Min 1; Lu, Peng 1; Mao, Ai-Jie 1; Huang, Xiao-Fen 3
刊名	EPL
	2011-09-01
卷号	95 期号:6 页码:6
ISSN号	0295-5075
DOI	10.1209/0295-5075/95/66005
通讯作者	Wang, Zhen-Hua()
英文摘要	Using first-principles calculations, the elastic constant, structural phase transition and effect of metallic bonding on the hardness of OsN2 under high pressure are investigated by means of the pseudopotential plane-waves method. Five candidate structures are chosen to investigate for OsN2, namely, the pyrite, CoSb2-type, marcasite, simple hexagonal and tetragonal structures. A comparison among the formation energies of OsN2 explains the synthesis of OsN2 marcasite under high pressure. On the basis of the third-order Birch-Murnaghan equation of states, the transition pressure P-t (P-t = 223 GPa) between the marcasite and simple tetragonal phase is determinated. Elastic constants, shear modulus, Young's modulus, Poisson's ratio and Debye temperature are derived. The calculated values are, generally speaking, in good agreement with experiments and other theoretical calculations. Our calculation indicates that the N-N bond length is one determinative factor for the ultrahigh bulk moduli of the heavy-transition-metal dinitrides. Moreover, based on Mulliken overlap population analysis in first-principles technique, a semiempirical method to evaluate the hardness of multicomponent crystals with partial metallic bonding is presented. The effect of metallic bonding on the hardness of OsN2 is investigated and the hardness shows a gradual decrease rather than increase under compression, which is different from diamond. This is a quantitative investigation on the structural properties of OsN2, and it still awaits experimental confirmation. Copyright (C) EPLA, 2011
资助项目	Education Ministry of China[20100181110086] ; National Natural science Foundation of China[10974138]
WOS研究方向	Physics
语种	英语
出版者	EPL ASSOCIATION, EUROPEAN PHYSICAL SOCIETY
WOS记录号	WOS:000294996600025
资助机构	Education Ministry of China ; National Natural science Foundation of China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/105146]
专题	金属研究所_中国科学院金属研究所
通讯作者	Wang, Zhen-Hua
作者单位	1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 3.Sichuan Normal Univ, Dept Phys, Chengdu 610068, Peoples R China
推荐引用方式 GB/T 7714	Wang, Zhen-Hua,Kuang, Xiao-Yu,Zhong, Ming-Min,et al. Pressure-induced structural transition of OsN2 and effect of metallic bonding on its hardness[J]. EPL,2011,95(6):6.
APA	Wang, Zhen-Hua,Kuang, Xiao-Yu,Zhong, Ming-Min,Lu, Peng,Mao, Ai-Jie,&Huang, Xiao-Fen.(2011).Pressure-induced structural transition of OsN2 and effect of metallic bonding on its hardness.EPL,95(6),6.
MLA	Wang, Zhen-Hua,et al."Pressure-induced structural transition of OsN2 and effect of metallic bonding on its hardness".EPL 95.6(2011):6.